============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 -5.456 9.583 1.048 -99.200 -91.000 HIS 8 0.900 -6.757 1.842 10.077 -99.200 -91.000 PHE 9 1.000 -4.389 9.575 5.774 -99.200 -91.000 HIS 28 0.900 6.381 9.558 9.794 -99.200 -91.000 TYR 42 0.840 9.262 1.468 -9.445 -99.200 -91.000 TYR 51 0.840 10.833 4.604 -3.479 -99.200 -91.000 TYR 61 0.840 10.523 -5.037 2.210 -99.200 -91.000 PHE 72 1.000 2.887 -2.678 -4.064 -99.200 -91.000 HIS 80 0.900 -12.642 9.092 -7.179 -99.200 -91.000 TYR 81 0.840 -13.188 3.543 -2.367 -99.200 -91.000 TYR 84 0.840 -2.142 1.135 -6.287 -99.200 -91.000 HIS 89 0.900 5.549 -10.808 -3.398 -99.200 -91.000 TRP 94 1.040 0.568 -12.824 -1.675 -99.200 -91.000 TRP6 94 1.020 2.749 -13.241 -0.888 -99.200 -91.000 PHE 95 1.000 -5.299 -7.148 -5.368 -99.200 -91.000 HIS 111 0.900 -9.212 -12.497 -0.988 -99.200 -91.000 TYR 112 0.840 -10.564 -6.117 -7.204 -99.200 -91.000 PHE 119 1.000 -4.424 0.679 -0.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzdA20 LEU 28 HA -0.08 -0.13 -0.07 -0.75 4.35 3.31 1dzdA20 LEU 28 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 1dzdA20 LEU 28 HB3 -0.02 -0.01 0.16 -0.04 1.64 1.72 1dzdA20 LEU 28 HG -0.02 0.05 0.00 -0.04 1.64 1.64 1dzdA20 LEU 28 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1dzdA20 LEU 28 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.83 1dzdA20 TYR 29 H -0.38 0.72 0.23 -0.55 8.29 8.31 1dzdA20 TYR 29 HA -0.27 0.08 0.10 -0.75 4.56 3.72 1dzdA20 TYR 29 HB2 -1.76 0.04 0.20 -0.04 3.06 1.49 1dzdA20 TYR 29 HB3 -0.38 -0.14 0.26 -0.04 2.98 2.69 1dzdA20 TYR 29 HD2 -0.16 -0.06 -0.02 -0.04 7.15 6.86 1dzdA20 TYR 29 HE2 0.04 -0.04 0.04 -0.04 6.85 6.85 1dzdA20 CYS 30 H -0.02 0.56 -0.22 -0.55 8.50 8.27 1dzdA20 CYS 30 HA 0.06 0.14 0.89 -0.75 4.58 4.92 1dzdA20 CYS 30 HB2 0.03 0.08 -0.41 -0.04 2.97 2.63 1dzdA20 CYS 30 HB3 0.21 0.03 -0.45 -0.04 2.97 2.73 1dzdA20 SER 31 H -0.21 0.52 0.04 -0.55 8.46 8.26 1dzdA20 SER 31 HA -0.16 0.22 0.79 -0.75 4.49 4.58 1dzdA20 SER 31 HB2 -0.42 0.01 0.17 -0.04 3.95 3.66 1dzdA20 SER 31 HB3 -0.59 0.00 0.04 -0.04 3.93 3.35 1dzdA20 ASN 32 H -0.08 0.33 -0.48 -0.55 8.53 7.76 1dzdA20 ASN 32 HA -0.07 0.23 0.12 -0.75 4.76 4.29 1dzdA20 ASN 32 HB2 -0.00 0.11 -0.21 -0.04 2.88 2.74 1dzdA20 ASN 32 HB3 0.02 -0.05 -0.31 -0.04 2.79 2.42 1dzdA20 ASN 32 HD21 0.20 0.07 -0.71 -0.04 7.03 6.55 1dzdA20 ASN 32 HD22 0.06 0.33 -0.10 -0.04 7.74 7.99 1dzdA20 GLY 33 H 0.05 0.13 -0.03 -0.55 8.43 8.03 1dzdA20 GLY 33 HA2 -0.00 0.08 0.50 -0.51 4.01 4.07 1dzdA20 GLY 33 HA3 0.10 0.01 0.14 -0.51 4.01 3.75 1dzdA20 GLY 34 H -0.15 -0.07 -0.36 -0.55 8.43 7.30 1dzdA20 GLY 34 HA2 -0.12 -0.01 0.02 -0.51 4.01 3.39 1dzdA20 GLY 34 HA3 -0.18 0.23 0.32 -0.51 4.01 3.86 1dzdA20 HIS 35 H -0.02 0.06 -0.10 -0.55 8.41 7.80 1dzdA20 HIS 35 HA 0.15 0.43 0.74 -0.75 4.63 5.20 1dzdA20 HIS 35 HB2 0.09 0.06 -0.00 -0.04 3.26 3.37 1dzdA20 HIS 35 HB3 0.11 -0.74 0.28 -0.04 3.20 2.81 1dzdA20 HIS 35 HD2 0.06 -0.11 -0.85 -0.04 6.97 6.03 1dzdA20 HIS 35 HE1 0.02 -0.06 -0.51 -0.04 7.75 7.15 1dzdA20 PHE 36 H 0.34 0.15 0.29 -0.55 8.34 8.58 1dzdA20 PHE 36 HA 0.14 0.16 0.78 -0.75 4.62 4.95 1dzdA20 PHE 36 HB2 0.01 -0.07 -0.02 -0.04 3.15 3.03 1dzdA20 PHE 36 HB3 -0.03 0.06 -0.17 -0.04 3.06 2.88 1dzdA20 PHE 36 HD2 -0.15 0.06 -0.15 -0.04 7.28 7.00 1dzdA20 PHE 36 HE2 -0.45 0.05 -0.06 -0.04 7.38 6.87 1dzdA20 PHE 36 HZ -0.22 0.01 -0.06 -0.04 7.32 7.01 1dzdA20 LEU 37 H 0.23 0.25 0.02 -0.55 8.37 8.31 1dzdA20 LEU 37 HA -0.04 0.06 0.45 -0.75 4.35 4.07 1dzdA20 LEU 37 HB2 -0.31 -0.00 -0.06 -0.04 1.64 1.23 1dzdA20 LEU 37 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 1dzdA20 LEU 37 HG -0.12 0.02 -0.14 -0.04 1.64 1.35 1dzdA20 LEU 37 HD13 -0.37 -0.01 -0.20 -0.04 0.93 0.32 1dzdA20 LEU 37 HD23 -0.34 0.01 -0.11 -0.04 0.89 0.41 1dzdA20 ARG 38 H 0.07 0.49 -0.06 -0.55 8.46 8.41 1dzdA20 ARG 38 HA 0.02 0.20 0.55 -0.75 4.34 4.36 1dzdA20 ARG 38 HB2 0.02 -0.13 -0.06 -0.04 1.90 1.68 1dzdA20 ARG 38 HB3 0.04 0.44 0.15 -0.04 1.80 2.39 1dzdA20 ARG 38 HG2 0.07 -0.04 -0.49 -0.04 1.67 1.17 1dzdA20 ARG 38 HG3 0.08 0.02 -0.75 -0.04 1.67 0.97 1dzdA20 ARG 38 HD2 0.29 -0.06 -0.14 -0.04 3.22 3.27 1dzdA20 ARG 38 HD3 -0.01 -0.14 -0.13 -0.04 3.22 2.89 1dzdA20 ILE 39 H 0.02 0.54 0.02 -0.55 8.25 8.28 1dzdA20 ILE 39 HA 0.01 0.06 0.76 -0.75 4.18 4.26 1dzdA20 ILE 39 HB -0.02 0.03 0.08 -0.04 1.89 1.93 1dzdA20 ILE 39 HG12 -0.01 -0.08 -0.26 -0.04 1.49 1.09 1dzdA20 ILE 39 HG13 -0.02 0.01 -0.44 -0.04 1.21 0.72 1dzdA20 ILE 39 HG23 -0.00 -0.00 -0.48 -0.04 0.93 0.40 1dzdA20 ILE 39 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 1dzdA20 LEU 40 H 0.00 0.68 0.17 -0.55 8.37 8.68 1dzdA20 LEU 40 HA -0.07 0.05 0.36 -0.75 4.35 3.93 1dzdA20 LEU 40 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.60 1dzdA20 LEU 40 HB3 -0.09 -0.22 -0.05 -0.04 1.64 1.24 1dzdA20 LEU 40 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1dzdA20 LEU 40 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1dzdA20 LEU 40 HD23 0.02 -0.00 -0.32 -0.04 0.89 0.55 1dzdA20 PRO 41 HA -0.10 0.19 0.50 -0.51 4.44 4.53 1dzdA20 PRO 41 HB2 -0.13 0.05 0.06 -0.04 2.28 2.22 1dzdA20 PRO 41 HB3 -0.19 0.09 0.17 -0.04 2.02 2.05 1dzdA20 PRO 41 HG2 -0.27 0.01 0.09 -0.04 2.03 1.82 1dzdA20 PRO 41 HG3 -0.63 0.06 0.11 -0.04 2.03 1.53 1dzdA20 PRO 41 HD2 -0.46 0.04 0.21 -0.04 3.68 3.43 1dzdA20 PRO 41 HD3 -1.23 0.14 0.21 -0.04 3.65 2.73 1dzdA20 ASP 42 H -0.11 0.05 -0.24 -0.55 8.40 7.55 1dzdA20 ASP 42 HA -0.03 0.15 0.46 -0.75 4.63 4.45 1dzdA20 ASP 42 HB2 -0.04 -0.07 -0.01 -0.04 2.71 2.55 1dzdA20 ASP 42 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 1dzdA20 GLY 43 H -0.02 0.36 -0.61 -0.55 8.43 7.61 1dzdA20 GLY 43 HA2 0.02 0.24 0.23 -0.51 4.01 3.99 1dzdA20 GLY 43 HA3 0.04 0.03 0.39 -0.51 4.01 3.96 1dzdA20 THR 44 H 0.01 0.18 -0.10 -0.55 8.28 7.82 1dzdA20 THR 44 HA 0.07 0.15 0.59 -0.75 4.39 4.45 1dzdA20 THR 44 HB 0.00 -0.10 -0.06 -0.04 4.32 4.13 1dzdA20 THR 44 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1dzdA20 VAL 45 H 0.06 0.34 0.20 -0.55 8.24 8.29 1dzdA20 VAL 45 HA 0.02 0.29 0.85 -0.75 4.13 4.54 1dzdA20 VAL 45 HB 0.07 0.02 -0.06 -0.04 2.12 2.10 1dzdA20 VAL 45 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1dzdA20 VAL 45 HG23 0.06 -0.05 -0.33 -0.04 0.95 0.59 1dzdA20 ASP 46 H 0.01 0.75 0.14 -0.55 8.40 8.76 1dzdA20 ASP 46 HA -0.01 -0.34 0.87 -0.75 4.63 4.39 1dzdA20 ASP 46 HB2 0.01 -0.02 -0.00 -0.04 2.71 2.66 1dzdA20 ASP 46 HB3 -0.01 0.14 0.06 -0.04 2.70 2.86 1dzdA20 GLY 47 H -0.02 -0.02 -0.26 -0.55 8.43 7.59 1dzdA20 GLY 47 HA2 0.11 0.46 0.80 -0.51 4.01 4.87 1dzdA20 GLY 47 HA3 0.01 0.25 0.14 -0.51 4.01 3.90 1dzdA20 THR 48 H 0.31 0.18 0.05 -0.55 8.28 8.26 1dzdA20 THR 48 HA 0.07 0.04 0.73 -0.75 4.39 4.48 1dzdA20 THR 48 HB 0.05 0.14 -0.59 -0.04 4.32 3.88 1dzdA20 THR 48 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 1dzdA20 ARG 49 H 0.16 0.19 0.19 -0.55 8.46 8.44 1dzdA20 ARG 49 HA 0.13 0.29 0.58 -0.75 4.34 4.58 1dzdA20 ARG 49 HB2 0.12 0.01 0.14 -0.04 1.90 2.12 1dzdA20 ARG 49 HB3 0.07 0.01 0.12 -0.04 1.80 1.96 1dzdA20 ARG 49 HG2 0.05 0.11 0.15 -0.04 1.67 1.93 1dzdA20 ARG 49 HG3 0.31 -0.05 -0.06 -0.04 1.67 1.82 1dzdA20 ARG 49 HD2 0.14 0.02 -0.00 -0.04 3.22 3.34 1dzdA20 ARG 49 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 1dzdA20 ASP 50 H 0.06 0.02 -0.04 -0.55 8.40 7.89 1dzdA20 ASP 50 HA 0.01 0.22 0.69 -0.75 4.63 4.80 1dzdA20 ASP 50 HB2 0.02 0.04 -0.01 -0.04 2.71 2.73 1dzdA20 ASP 50 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 1dzdA20 ARG 51 H -0.01 0.33 -0.26 -0.55 8.46 7.97 1dzdA20 ARG 51 HA -0.08 -0.03 0.47 -0.75 4.34 3.94 1dzdA20 ARG 51 HB2 -0.11 0.10 0.06 -0.04 1.90 1.91 1dzdA20 ARG 51 HB3 -0.28 -0.11 -0.08 -0.04 1.80 1.29 1dzdA20 ARG 51 HG2 -0.16 -0.02 -0.10 -0.04 1.67 1.35 1dzdA20 ARG 51 HG3 0.02 -0.14 -0.33 -0.04 1.67 1.18 1dzdA20 ARG 51 HD2 0.02 0.00 -0.08 -0.04 3.22 3.12 1dzdA20 ARG 51 HD3 0.04 0.02 -0.07 -0.04 3.22 3.17 1dzdA20 SER 52 H -0.09 0.17 0.18 -0.55 8.46 8.17 1dzdA20 SER 52 HA -0.08 0.16 0.36 -0.75 4.49 4.18 1dzdA20 SER 52 HB2 -0.15 0.06 0.06 -0.04 3.95 3.88 1dzdA20 SER 52 HB3 -0.01 0.10 0.10 -0.04 3.93 4.08 1dzdA20 ASP 53 H -0.24 -0.02 -0.53 -0.55 8.40 7.06 1dzdA20 ASP 53 HA -0.28 0.01 0.10 -0.75 4.63 3.70 1dzdA20 ASP 53 HB2 -0.13 0.15 -0.20 -0.04 2.71 2.49 1dzdA20 ASP 53 HB3 -0.14 0.01 0.10 -0.04 2.70 2.62 1dzdA20 GLN 54 H -0.39 -0.13 -0.57 -0.55 8.47 6.83 1dzdA20 GLN 54 HA -0.20 0.27 0.88 -0.75 4.36 4.56 1dzdA20 GLN 54 HB2 -0.23 0.12 -0.02 -0.04 2.15 1.97 1dzdA20 GLN 54 HB3 -0.80 -0.19 0.14 -0.04 2.02 1.14 1dzdA20 GLN 54 HG2 -0.08 0.06 0.02 -0.04 2.40 2.36 1dzdA20 GLN 54 HG3 -0.08 0.03 0.08 -0.04 2.39 2.38 1dzdA20 GLN 54 HE21 0.12 -0.09 0.09 -0.04 6.97 7.05 1dzdA20 GLN 54 HE22 0.08 0.62 0.19 -0.04 7.69 8.55 1dzdA20 HIS 55 H -1.30 0.11 0.04 -0.55 8.41 6.72 1dzdA20 HIS 55 HA -0.06 0.11 -0.06 -0.75 4.63 3.86 1dzdA20 HIS 55 HB2 -0.05 -0.07 -0.28 -0.04 3.26 2.83 1dzdA20 HIS 55 HB3 -0.04 0.32 0.04 -0.04 3.20 3.47 1dzdA20 HIS 55 HD2 -0.04 0.18 0.03 -0.04 6.97 7.09 1dzdA20 HIS 55 HE1 -0.04 0.04 0.04 -0.04 7.75 7.74 1dzdA20 ILE 56 H -0.22 -0.10 -0.45 -0.55 8.25 6.93 1dzdA20 ILE 56 HA -0.06 0.01 0.39 -0.75 4.18 3.77 1dzdA20 ILE 56 HB -0.70 0.05 -0.17 -0.04 1.89 1.03 1dzdA20 ILE 56 HG12 -0.38 -0.29 -0.33 -0.04 1.49 0.45 1dzdA20 ILE 56 HG13 -0.36 0.21 -0.34 -0.04 1.21 0.68 1dzdA20 ILE 56 HG23 -0.26 -0.03 -0.10 -0.04 0.93 0.51 1dzdA20 ILE 56 HD13 -0.90 0.03 -0.16 -0.04 0.88 -0.19 1dzdA20 GLN 57 H -0.14 0.55 -0.19 -0.55 8.47 8.16 1dzdA20 GLN 57 HA -0.05 0.03 0.53 -0.75 4.36 4.11 1dzdA20 GLN 57 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 1dzdA20 GLN 57 HB3 -0.03 0.03 0.01 -0.04 2.02 1.98 1dzdA20 GLN 57 HG2 -0.16 0.06 -0.04 -0.04 2.40 2.22 1dzdA20 GLN 57 HG3 -0.09 0.02 0.01 -0.04 2.39 2.28 1dzdA20 GLN 57 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.88 1dzdA20 GLN 57 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.61 1dzdA20 LEU 58 H 0.07 0.17 0.28 -0.55 8.37 8.34 1dzdA20 LEU 58 HA 0.01 0.12 0.95 -0.75 4.35 4.68 1dzdA20 LEU 58 HB2 0.05 -0.02 0.05 -0.04 1.64 1.67 1dzdA20 LEU 58 HB3 0.06 0.24 0.02 -0.04 1.64 1.92 1dzdA20 LEU 58 HG 0.23 -0.06 0.00 -0.04 1.64 1.77 1dzdA20 LEU 58 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.84 1dzdA20 LEU 58 HD23 0.28 0.04 0.04 -0.04 0.89 1.21 1dzdA20 GLN 59 H 0.03 0.42 0.26 -0.55 8.47 8.63 1dzdA20 GLN 59 HA 0.08 0.06 0.55 -0.75 4.36 4.30 1dzdA20 GLN 59 HB2 0.02 -0.06 -0.23 -0.04 2.15 1.84 1dzdA20 GLN 59 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.92 1dzdA20 GLN 59 HG2 0.06 0.09 0.10 -0.04 2.40 2.60 1dzdA20 GLN 59 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 1dzdA20 GLN 59 HE21 0.06 0.20 -0.02 -0.04 6.97 7.16 1dzdA20 GLN 59 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.56 1dzdA20 LEU 60 H 0.08 0.22 0.14 -0.55 8.37 8.26 1dzdA20 LEU 60 HA 0.08 0.25 0.73 -0.75 4.35 4.65 1dzdA20 LEU 60 HB2 0.05 -0.07 -0.32 -0.04 1.64 1.26 1dzdA20 LEU 60 HB3 -0.01 0.04 -0.19 -0.04 1.64 1.44 1dzdA20 LEU 60 HG 0.10 0.04 -0.10 -0.04 1.64 1.63 1dzdA20 LEU 60 HD13 0.12 -0.03 -0.32 -0.04 0.93 0.67 1dzdA20 LEU 60 HD23 0.10 -0.00 0.04 -0.04 0.89 0.99 1dzdA20 SER 61 H 0.16 0.87 0.07 -0.55 8.46 9.01 1dzdA20 SER 61 HA 0.10 0.15 0.80 -0.75 4.49 4.78 1dzdA20 SER 61 HB2 0.21 0.11 0.19 -0.04 3.95 4.42 1dzdA20 SER 61 HB3 0.20 -0.02 0.21 -0.04 3.93 4.27 1dzdA20 ALA 62 H 0.08 0.33 -0.04 -0.55 8.40 8.22 1dzdA20 ALA 62 HA 0.02 0.10 0.89 -0.75 4.34 4.59 1dzdA20 ALA 62 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 1dzdA20 GLU 63 H -0.05 0.57 0.03 -0.55 8.60 8.60 1dzdA20 GLU 63 HA 0.06 0.11 0.62 -0.75 4.29 4.33 1dzdA20 GLU 63 HB2 -0.16 0.02 -0.02 -0.04 2.09 1.89 1dzdA20 GLU 63 HB3 -0.15 -0.05 0.06 -0.04 1.99 1.81 1dzdA20 GLU 63 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1dzdA20 GLU 63 HG3 0.09 0.04 0.04 -0.04 2.34 2.47 1dzdA20 SER 64 H 0.03 0.42 -0.58 -0.55 8.46 7.78 1dzdA20 SER 64 HA 0.02 0.05 0.35 -0.75 4.49 4.15 1dzdA20 SER 64 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 1dzdA20 SER 64 HB3 0.02 -0.04 -0.19 -0.04 3.93 3.68 1dzdA20 VAL 65 H 0.00 0.39 0.44 -0.55 8.24 8.52 1dzdA20 VAL 65 HA 0.02 0.15 0.62 -0.75 4.13 4.17 1dzdA20 VAL 65 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1dzdA20 VAL 65 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1dzdA20 VAL 65 HG23 0.01 -0.05 0.11 -0.04 0.95 0.97 1dzdA20 GLY 66 H 0.02 0.13 0.09 -0.55 8.43 8.13 1dzdA20 GLY 66 HA2 0.07 0.14 0.39 -0.51 4.01 4.10 1dzdA20 GLY 66 HA3 0.06 0.07 0.45 -0.51 4.01 4.07 1dzdA20 GLU 67 H 0.00 0.72 -0.36 -0.55 8.60 8.41 1dzdA20 GLU 67 HA -0.04 0.14 0.54 -0.75 4.29 4.18 1dzdA20 GLU 67 HB2 -0.07 0.16 0.01 -0.04 2.09 2.14 1dzdA20 GLU 67 HB3 -0.16 -0.06 -0.10 -0.04 1.99 1.63 1dzdA20 GLU 67 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.18 1dzdA20 GLU 67 HG3 -0.03 -0.12 -0.41 -0.04 2.34 1.74 1dzdA20 VAL 68 H -0.11 0.15 0.08 -0.55 8.24 7.82 1dzdA20 VAL 68 HA -0.05 0.02 0.86 -0.75 4.13 4.21 1dzdA20 VAL 68 HB -0.09 0.00 0.58 -0.04 2.12 2.57 1dzdA20 VAL 68 HG13 -0.45 0.05 -0.05 -0.04 0.97 0.47 1dzdA20 VAL 68 HG23 0.03 0.00 -0.26 -0.04 0.95 0.69 1dzdA20 TYR 69 H 0.11 0.58 0.15 -0.55 8.29 8.58 1dzdA20 TYR 69 HA 0.14 0.33 0.85 -0.75 4.56 5.12 1dzdA20 TYR 69 HB2 0.11 0.13 0.28 -0.04 3.06 3.54 1dzdA20 TYR 69 HB3 0.20 0.01 -0.00 -0.04 2.98 3.14 1dzdA20 TYR 69 HD2 0.01 0.14 -0.08 -0.04 7.15 7.19 1dzdA20 TYR 69 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.63 1dzdA20 ILE 70 H 0.31 0.43 0.27 -0.55 8.25 8.71 1dzdA20 ILE 70 HA 0.07 0.21 0.70 -0.75 4.18 4.41 1dzdA20 ILE 70 HB -0.02 -0.03 0.23 -0.04 1.89 2.03 1dzdA20 ILE 70 HG12 -0.12 -0.00 -0.15 -0.04 1.49 1.17 1dzdA20 ILE 70 HG13 -0.03 -0.05 -0.29 -0.04 1.21 0.80 1dzdA20 ILE 70 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 1dzdA20 ILE 70 HD13 -0.55 0.00 -0.06 -0.04 0.88 0.23 1dzdA20 LYS 71 H 0.02 0.40 0.28 -0.55 8.42 8.57 1dzdA20 LYS 71 HA -0.50 0.21 0.46 -0.75 4.32 3.74 1dzdA20 LYS 71 HB2 -0.02 0.00 -0.07 -0.04 1.87 1.75 1dzdA20 LYS 71 HB3 -0.05 -0.10 0.01 -0.04 1.79 1.61 1dzdA20 LYS 71 HG2 -0.34 0.12 -0.10 -0.04 1.46 1.10 1dzdA20 LYS 71 HG3 -0.67 0.02 -0.07 -0.04 1.46 0.71 1dzdA20 LYS 71 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1dzdA20 LYS 71 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1dzdA20 LYS 71 HE2 -0.04 -0.06 -0.18 -0.04 2.99 2.67 1dzdA20 LYS 71 HE3 -0.09 0.06 -0.33 -0.04 2.99 2.59 1dzdA20 SER 72 H -0.26 0.61 0.09 -0.55 8.46 8.35 1dzdA20 SER 72 HA -0.05 0.15 0.96 -0.75 4.49 4.80 1dzdA20 SER 72 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 1dzdA20 SER 72 HB3 -0.05 0.06 0.11 -0.04 3.93 4.00 1dzdA20 THR 73 H -0.03 0.32 0.05 -0.55 8.28 8.07 1dzdA20 THR 73 HA -0.04 0.03 0.32 -0.75 4.39 3.94 1dzdA20 THR 73 HB -0.01 -0.01 -0.02 -0.04 4.32 4.23 1dzdA20 THR 73 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1dzdA20 GLU 74 H -0.03 0.22 -0.45 -0.55 8.60 7.79 1dzdA20 GLU 74 HA -0.02 0.22 0.81 -0.75 4.29 4.55 1dzdA20 GLU 74 HB2 -0.06 0.09 -0.07 -0.04 2.09 2.02 1dzdA20 GLU 74 HB3 -0.05 -0.19 -0.18 -0.04 1.99 1.53 1dzdA20 GLU 74 HG2 -0.08 0.03 0.09 -0.04 2.34 2.34 1dzdA20 GLU 74 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.33 1dzdA20 THR 75 H -0.03 0.30 -0.11 -0.55 8.28 7.88 1dzdA20 THR 75 HA 0.01 0.16 0.85 -0.75 4.39 4.66 1dzdA20 THR 75 HB -0.02 0.01 -0.27 -0.04 4.32 4.00 1dzdA20 THR 75 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 1dzdA20 GLY 76 H -0.08 0.59 0.14 -0.55 8.43 8.53 1dzdA20 GLY 76 HA2 -0.14 0.02 0.32 -0.51 4.01 3.70 1dzdA20 GLY 76 HA3 -0.08 0.05 0.36 -0.51 4.01 3.83 1dzdA20 GLN 77 H -0.07 0.45 -0.00 -0.55 8.47 8.30 1dzdA20 GLN 77 HA 0.02 -0.01 0.10 -0.75 4.36 3.72 1dzdA20 GLN 77 HB2 -0.04 -0.02 -0.14 -0.04 2.15 1.91 1dzdA20 GLN 77 HB3 -0.00 0.08 -0.19 -0.04 2.02 1.86 1dzdA20 GLN 77 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 1dzdA20 GLN 77 HG3 -0.01 -0.01 0.16 -0.04 2.39 2.49 1dzdA20 GLN 77 HE21 -0.05 -0.11 0.24 -0.04 6.97 7.01 1dzdA20 GLN 77 HE22 -0.03 0.25 0.17 -0.04 7.69 8.04 1dzdA20 TYR 78 H 0.25 0.45 -0.13 -0.55 8.29 8.31 1dzdA20 TYR 78 HA 0.01 0.26 0.68 -0.75 4.56 4.76 1dzdA20 TYR 78 HB2 -0.03 0.20 -0.09 -0.04 3.06 3.10 1dzdA20 TYR 78 HB3 0.05 0.00 -0.09 -0.04 2.98 2.90 1dzdA20 TYR 78 HD2 0.00 0.01 -0.22 -0.04 7.15 6.90 1dzdA20 TYR 78 HE2 -0.05 -0.02 -0.10 -0.04 6.85 6.64 1dzdA20 LEU 79 H 0.10 0.69 0.31 -0.55 8.37 8.92 1dzdA20 LEU 79 HA 0.07 -0.02 0.61 -0.75 4.35 4.25 1dzdA20 LEU 79 HB2 -0.05 0.02 0.07 -0.04 1.64 1.63 1dzdA20 LEU 79 HB3 -0.03 -0.02 0.24 -0.04 1.64 1.79 1dzdA20 LEU 79 HG -0.10 0.02 -0.22 -0.04 1.64 1.31 1dzdA20 LEU 79 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1dzdA20 LEU 79 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.27 1dzdA20 ALA 80 H 0.12 0.35 0.30 -0.55 8.40 8.62 1dzdA20 ALA 80 HA 0.31 0.22 0.45 -0.75 4.34 4.56 1dzdA20 ALA 80 HB3 -0.30 0.03 0.00 -0.04 1.41 1.10 1dzdA20 MET 81 H 0.28 0.31 0.14 -0.55 8.47 8.65 1dzdA20 MET 81 HA 0.42 0.25 1.04 -0.75 4.52 5.47 1dzdA20 MET 81 HB2 0.50 0.05 -0.10 -0.04 2.15 2.55 1dzdA20 MET 81 HB3 0.40 -0.02 0.12 -0.04 2.03 2.49 1dzdA20 MET 81 HG2 0.21 -0.03 -0.09 -0.04 2.63 2.69 1dzdA20 MET 81 HG3 0.16 0.10 0.10 -0.04 2.56 2.88 1dzdA20 MET 81 HE3 0.14 -0.01 -0.11 -0.04 2.10 2.09 1dzdA20 ASP 82 H 0.18 0.59 0.36 -0.55 8.40 8.98 1dzdA20 ASP 82 HA 0.32 0.15 0.96 -0.75 4.63 5.31 1dzdA20 ASP 82 HB2 -0.51 0.08 -0.01 -0.04 2.71 2.22 1dzdA20 ASP 82 HB3 -0.11 -0.05 -0.07 -0.04 2.70 2.43 1dzdA20 THR 83 H 0.24 0.19 0.18 -0.55 8.28 8.34 1dzdA20 THR 83 HA 0.57 0.08 0.23 -0.75 4.39 4.52 1dzdA20 THR 83 HB 0.17 0.08 0.00 -0.04 4.32 4.53 1dzdA20 THR 83 HG23 0.16 0.01 0.07 -0.04 1.22 1.41 1dzdA20 ASP 84 H 0.08 0.01 -0.25 -0.55 8.40 7.69 1dzdA20 ASP 84 HA 0.07 0.15 0.68 -0.75 4.63 4.78 1dzdA20 ASP 84 HB2 -0.05 -0.06 -0.06 -0.04 2.71 2.50 1dzdA20 ASP 84 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 1dzdA20 GLY 85 H -0.06 0.48 -0.06 -0.55 8.43 8.24 1dzdA20 GLY 85 HA2 -1.32 0.02 0.32 -0.51 4.01 2.51 1dzdA20 GLY 85 HA3 -0.98 0.10 0.35 -0.51 4.01 2.97 1dzdA20 LEU 86 H -0.17 0.32 0.30 -0.55 8.37 8.28 1dzdA20 LEU 86 HA -0.09 -0.02 0.80 -0.75 4.35 4.28 1dzdA20 LEU 86 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 1dzdA20 LEU 86 HB3 -0.11 0.19 -0.22 -0.04 1.64 1.45 1dzdA20 LEU 86 HG -0.11 -0.18 -0.27 -0.04 1.64 1.04 1dzdA20 LEU 86 HD13 -0.11 0.01 -0.32 -0.04 0.93 0.48 1dzdA20 LEU 86 HD23 -0.08 0.05 -0.18 -0.04 0.89 0.64 1dzdA20 LEU 87 H 0.04 0.25 0.29 -0.55 8.37 8.40 1dzdA20 LEU 87 HA 0.29 0.28 1.08 -0.75 4.35 5.24 1dzdA20 LEU 87 HB2 0.08 0.06 0.13 -0.04 1.64 1.87 1dzdA20 LEU 87 HB3 0.14 0.05 0.06 -0.04 1.64 1.85 1dzdA20 LEU 87 HG 0.12 -0.21 -0.15 -0.04 1.64 1.36 1dzdA20 LEU 87 HD13 0.05 0.04 -0.20 -0.04 0.93 0.77 1dzdA20 LEU 87 HD23 0.25 0.03 -0.11 -0.04 0.89 1.02 1dzdA20 TYR 88 H 0.47 0.66 0.33 -0.55 8.29 9.21 1dzdA20 TYR 88 HA 0.04 0.06 0.90 -0.75 4.56 4.80 1dzdA20 TYR 88 HB2 0.05 0.15 0.02 -0.04 3.06 3.23 1dzdA20 TYR 88 HB3 0.05 0.01 -0.20 -0.04 2.98 2.80 1dzdA20 TYR 88 HD2 0.08 0.09 -0.16 -0.04 7.15 7.13 1dzdA20 TYR 88 HE2 0.09 0.02 -0.36 -0.04 6.85 6.56 1dzdA20 GLY 89 H 0.13 0.54 -0.33 -0.55 8.43 8.22 1dzdA20 GLY 89 HA2 0.02 0.31 -0.03 -0.51 4.01 3.80 1dzdA20 GLY 89 HA3 0.03 -0.09 -0.10 -0.51 4.01 3.34 1dzdA20 SER 90 H -0.24 0.55 0.13 -0.55 8.46 8.35 1dzdA20 SER 90 HA -0.11 -0.09 0.29 -0.75 4.49 3.83 1dzdA20 SER 90 HB2 -0.91 -0.07 -0.00 -0.04 3.95 2.93 1dzdA20 SER 90 HB3 -0.38 0.07 0.08 -0.04 3.93 3.67 1dzdA20 GLN 91 H 0.00 0.11 0.21 -0.55 8.47 8.25 1dzdA20 GLN 91 HA 0.14 0.05 0.50 -0.75 4.36 4.30 1dzdA20 GLN 91 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 1dzdA20 GLN 91 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 1dzdA20 GLN 91 HG2 0.02 -0.00 0.05 -0.04 2.40 2.43 1dzdA20 GLN 91 HG3 0.03 0.05 0.11 -0.04 2.39 2.54 1dzdA20 GLN 91 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1dzdA20 GLN 91 HE22 0.02 0.12 0.12 -0.04 7.69 7.91 1dzdA20 THR 92 H -0.05 -0.03 -0.14 -0.55 8.28 7.51 1dzdA20 THR 92 HA -0.18 0.17 0.61 -0.75 4.39 4.24 1dzdA20 THR 92 HB -0.11 0.05 -0.24 -0.04 4.32 3.98 1dzdA20 THR 92 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.12 1dzdA20 PRO 93 HA -0.31 0.07 0.74 -0.51 4.44 4.42 1dzdA20 PRO 93 HB2 -1.24 -0.01 0.07 -0.04 2.28 1.06 1dzdA20 PRO 93 HB3 -1.10 0.08 0.06 -0.04 2.02 1.02 1dzdA20 PRO 93 HG2 -0.53 -0.02 0.12 -0.04 2.03 1.56 1dzdA20 PRO 93 HG3 -0.78 0.07 0.05 -0.04 2.03 1.32 1dzdA20 PRO 93 HD2 -0.35 0.03 0.24 -0.04 3.68 3.56 1dzdA20 PRO 93 HD3 -0.80 0.35 0.07 -0.04 3.65 3.22 1dzdA20 ASN 94 H -0.02 0.18 0.15 -0.55 8.53 8.30 1dzdA20 ASN 94 HA 0.03 0.16 0.13 -0.75 4.76 4.33 1dzdA20 ASN 94 HB2 -0.03 0.20 0.16 -0.04 2.88 3.16 1dzdA20 ASN 94 HB3 -0.02 -0.00 0.04 -0.04 2.79 2.77 1dzdA20 ASN 94 HD21 -0.02 0.03 0.09 -0.04 7.03 7.10 1dzdA20 ASN 94 HD22 -0.01 0.13 0.11 -0.04 7.74 7.93 1dzdA20 GLU 95 H -0.00 0.23 0.14 -0.55 8.60 8.41 1dzdA20 GLU 95 HA -0.08 0.13 0.51 -0.75 4.29 4.09 1dzdA20 GLU 95 HB2 -0.09 -0.03 0.07 -0.04 2.09 2.00 1dzdA20 GLU 95 HB3 -0.13 -0.03 0.01 -0.04 1.99 1.79 1dzdA20 GLU 95 HG2 -0.06 0.06 0.05 -0.04 2.34 2.35 1dzdA20 GLU 95 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.36 1dzdA20 GLU 96 H -0.05 0.07 -0.14 -0.55 8.60 7.94 1dzdA20 GLU 96 HA -0.09 0.05 0.61 -0.75 4.29 4.10 1dzdA20 GLU 96 HB2 0.03 -0.07 0.11 -0.04 2.09 2.12 1dzdA20 GLU 96 HB3 0.16 0.09 0.16 -0.04 1.99 2.36 1dzdA20 GLU 96 HG2 -0.06 -0.06 0.16 -0.04 2.34 2.34 1dzdA20 GLU 96 HG3 0.01 -0.08 0.11 -0.04 2.34 2.34 1dzdA20 CYS 97 H 0.02 0.12 -0.23 -0.55 8.50 7.86 1dzdA20 CYS 97 HA 0.32 0.34 0.74 -0.75 4.58 5.23 1dzdA20 CYS 97 HB2 0.06 0.03 0.13 -0.04 2.97 3.14 1dzdA20 CYS 97 HB3 0.14 -0.14 0.28 -0.04 2.97 3.21 1dzdA20 LEU 98 H -0.14 0.09 -0.33 -0.55 8.37 7.45 1dzdA20 LEU 98 HA -0.17 0.19 0.61 -0.75 4.35 4.22 1dzdA20 LEU 98 HB2 -0.34 -0.00 -0.02 -0.04 1.64 1.24 1dzdA20 LEU 98 HB3 -0.23 -0.07 0.20 -0.04 1.64 1.49 1dzdA20 LEU 98 HG -0.27 -0.03 -0.16 -0.04 1.64 1.15 1dzdA20 LEU 98 HD13 -1.17 0.04 -0.40 -0.04 0.93 -0.64 1dzdA20 LEU 98 HD23 -0.38 0.00 -0.09 -0.04 0.89 0.38 1dzdA20 PHE 99 H 0.07 0.56 0.29 -0.55 8.34 8.70 1dzdA20 PHE 99 HA 0.00 0.37 1.02 -0.75 4.62 5.26 1dzdA20 PHE 99 HB2 -0.28 0.08 0.11 -0.04 3.15 3.02 1dzdA20 PHE 99 HB3 -0.02 -0.05 -0.13 -0.04 3.06 2.82 1dzdA20 PHE 99 HD2 0.12 0.22 -0.40 -0.04 7.28 7.18 1dzdA20 PHE 99 HE2 0.17 0.10 -0.24 -0.04 7.38 7.37 1dzdA20 PHE 99 HZ 0.17 -0.10 -0.33 -0.04 7.32 7.02 1dzdA20 LEU 100 H 0.12 0.71 0.23 -0.55 8.37 8.87 1dzdA20 LEU 100 HA 0.08 0.34 0.80 -0.75 4.35 4.82 1dzdA20 LEU 100 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 1dzdA20 LEU 100 HB3 0.09 -0.16 0.16 -0.04 1.64 1.69 1dzdA20 LEU 100 HG 0.06 0.10 0.01 -0.04 1.64 1.77 1dzdA20 LEU 100 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1dzdA20 LEU 100 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.81 1dzdA20 GLU 101 H 0.16 0.42 0.13 -0.55 8.60 8.76 1dzdA20 GLU 101 HA 0.55 0.15 0.52 -0.75 4.29 4.76 1dzdA20 GLU 101 HB2 0.25 0.00 0.01 -0.04 2.09 2.32 1dzdA20 GLU 101 HB3 0.16 -0.11 0.21 -0.04 1.99 2.20 1dzdA20 GLU 101 HG2 0.36 0.09 -0.04 -0.04 2.34 2.71 1dzdA20 GLU 101 HG3 0.23 -0.02 -0.04 -0.04 2.34 2.47 1dzdA20 ARG 102 H 0.28 0.74 0.56 -0.55 8.46 9.49 1dzdA20 ARG 102 HA 0.16 0.02 0.70 -0.75 4.34 4.47 1dzdA20 ARG 102 HB2 0.37 0.04 0.03 -0.04 1.90 2.30 1dzdA20 ARG 102 HB3 0.47 -0.06 0.00 -0.04 1.80 2.17 1dzdA20 ARG 102 HG2 0.26 0.22 -0.09 -0.04 1.67 2.02 1dzdA20 ARG 102 HG3 0.50 -0.11 -0.12 -0.04 1.67 1.90 1dzdA20 ARG 102 HD2 0.15 0.03 -0.03 -0.04 3.22 3.33 1dzdA20 ARG 102 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.19 1dzdA20 LEU 103 H 0.12 0.18 0.20 -0.55 8.37 8.32 1dzdA20 LEU 103 HA -0.00 0.29 1.07 -0.75 4.35 4.95 1dzdA20 LEU 103 HB2 0.03 0.04 -0.19 -0.04 1.64 1.48 1dzdA20 LEU 103 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 1dzdA20 LEU 103 HG -0.04 -0.24 -0.20 -0.04 1.64 1.12 1dzdA20 LEU 103 HD13 -0.08 0.06 -0.16 -0.04 0.93 0.71 1dzdA20 LEU 103 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1dzdA20 GLU 104 H -0.02 0.70 0.23 -0.55 8.60 8.97 1dzdA20 GLU 104 HA 0.09 0.06 0.37 -0.75 4.29 4.05 1dzdA20 GLU 104 HB2 0.08 0.20 0.13 -0.04 2.09 2.46 1dzdA20 GLU 104 HB3 0.07 -0.10 0.19 -0.04 1.99 2.11 1dzdA20 GLU 104 HG2 -0.11 0.16 -0.09 -0.04 2.34 2.26 1dzdA20 GLU 104 HG3 -0.08 -0.09 -0.05 -0.04 2.34 2.08 1dzdA20 GLU 105 H 0.00 0.13 -0.67 -0.55 8.60 7.51 1dzdA20 GLU 105 HA -0.05 0.00 0.27 -0.75 4.29 3.77 1dzdA20 GLU 105 HB2 -0.00 0.13 0.26 -0.04 2.09 2.44 1dzdA20 GLU 105 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1dzdA20 GLU 105 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1dzdA20 GLU 105 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 1dzdA20 ASN 106 H -0.03 0.54 -0.36 -0.55 8.53 8.13 1dzdA20 ASN 106 HA -0.27 0.08 0.56 -0.75 4.76 4.38 1dzdA20 ASN 106 HB2 0.01 0.08 0.07 -0.04 2.88 2.99 1dzdA20 ASN 106 HB3 0.02 -0.04 -0.15 -0.04 2.79 2.58 1dzdA20 ASN 106 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 1dzdA20 ASN 106 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 1dzdA20 HIS 107 H -0.36 0.11 0.02 -0.55 8.41 7.64 1dzdA20 HIS 107 HA -0.18 0.10 -0.08 -0.75 4.63 3.72 1dzdA20 HIS 107 HB2 -0.46 -0.04 -0.04 -0.04 3.26 2.68 1dzdA20 HIS 107 HB3 -0.25 0.08 0.00 -0.04 3.20 2.99 1dzdA20 HIS 107 HD2 -0.10 0.15 0.05 -0.04 6.97 7.02 1dzdA20 HIS 107 HE1 -0.08 -0.02 0.00 -0.04 7.75 7.61 1dzdA20 TYR 108 H -0.61 -0.01 -0.59 -0.55 8.29 6.53 1dzdA20 TYR 108 HA -0.20 0.04 0.05 -0.75 4.56 3.70 1dzdA20 TYR 108 HB2 -0.20 -0.04 0.04 -0.04 3.06 2.82 1dzdA20 TYR 108 HB3 -0.29 -0.06 -0.13 -0.04 2.98 2.45 1dzdA20 TYR 108 HD2 -0.15 0.04 -0.17 -0.04 7.15 6.84 1dzdA20 TYR 108 HE2 -0.08 0.02 -0.10 -0.04 6.85 6.65 1dzdA20 ASN 109 H -0.17 0.65 0.33 -0.55 8.53 8.80 1dzdA20 ASN 109 HA -0.24 0.09 0.86 -0.75 4.76 4.72 1dzdA20 ASN 109 HB2 -0.17 0.27 0.40 -0.04 2.88 3.34 1dzdA20 ASN 109 HB3 -0.93 -0.07 0.06 -0.04 2.79 1.81 1dzdA20 ASN 109 HD21 -0.00 -0.07 -0.00 -0.04 7.03 6.91 1dzdA20 ASN 109 HD22 -0.08 0.41 0.12 -0.04 7.74 8.15 1dzdA20 THR 110 H -0.23 0.70 0.30 -0.55 8.28 8.51 1dzdA20 THR 110 HA -0.29 0.35 0.76 -0.75 4.39 4.46 1dzdA20 THR 110 HB -0.20 -0.07 0.08 -0.04 4.32 4.09 1dzdA20 THR 110 HG23 -0.55 0.03 -0.31 -0.04 1.22 0.34 1dzdA20 TYR 111 H 0.61 0.20 0.14 -0.55 8.29 8.69 1dzdA20 TYR 111 HA 0.33 0.46 0.92 -0.75 4.56 5.51 1dzdA20 TYR 111 HB2 0.28 -0.08 0.02 -0.04 3.06 3.24 1dzdA20 TYR 111 HB3 0.44 -0.06 -0.19 -0.04 2.98 3.13 1dzdA20 TYR 111 HD2 0.23 0.02 -0.25 -0.04 7.15 7.11 1dzdA20 TYR 111 HE2 0.16 -0.03 -0.11 -0.04 6.85 6.82 1dzdA20 ILE 112 H 0.21 0.35 0.16 -0.55 8.25 8.43 1dzdA20 ILE 112 HA -0.15 0.23 0.38 -0.75 4.18 3.88 1dzdA20 ILE 112 HB -0.02 -0.13 0.02 -0.04 1.89 1.71 1dzdA20 ILE 112 HG12 -0.19 -0.01 -0.00 -0.04 1.49 1.25 1dzdA20 ILE 112 HG13 -0.14 -0.02 -0.05 -0.04 1.21 0.97 1dzdA20 ILE 112 HG23 -0.10 0.02 -0.48 -0.04 0.93 0.33 1dzdA20 ILE 112 HD13 -0.92 -0.00 -0.15 -0.04 0.88 -0.24 1dzdA20 SER 113 H 0.16 0.83 0.21 -0.55 8.46 9.12 1dzdA20 SER 113 HA -0.82 0.23 0.55 -0.75 4.49 3.70 1dzdA20 SER 113 HB2 0.12 0.07 0.04 -0.04 3.95 4.14 1dzdA20 SER 113 HB3 0.32 -0.12 0.15 -0.04 3.93 4.24 1dzdA20 LYS 114 H -0.31 0.93 0.41 -0.55 8.42 8.89 1dzdA20 LYS 114 HA -0.12 0.01 0.30 -0.75 4.32 3.77 1dzdA20 LYS 114 HB2 -0.21 0.38 0.35 -0.04 1.87 2.36 1dzdA20 LYS 114 HB3 -0.14 -0.14 0.07 -0.04 1.79 1.53 1dzdA20 LYS 114 HG2 -0.11 0.03 -0.02 -0.04 1.46 1.32 1dzdA20 LYS 114 HG3 -0.15 -0.07 -0.01 -0.04 1.46 1.19 1dzdA20 LYS 114 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 1dzdA20 LYS 114 HD3 -0.09 0.00 0.04 -0.04 1.68 1.59 1dzdA20 LYS 114 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 1dzdA20 LYS 114 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 1dzdA20 LYS 115 H -0.23 0.18 -0.35 -0.55 8.42 7.46 1dzdA20 LYS 115 HA -0.17 0.11 0.34 -0.75 4.32 3.85 1dzdA20 LYS 115 HB2 -0.22 0.04 0.08 -0.04 1.87 1.72 1dzdA20 LYS 115 HB3 -0.19 -0.11 -0.02 -0.04 1.79 1.43 1dzdA20 LYS 115 HG2 -0.36 -0.03 -0.06 -0.04 1.46 0.97 1dzdA20 LYS 115 HG3 -0.97 0.01 0.00 -0.04 1.46 0.46 1dzdA20 LYS 115 HD2 -0.20 -0.03 0.02 -0.04 1.69 1.44 1dzdA20 LYS 115 HD3 -0.44 0.01 0.00 -0.04 1.68 1.22 1dzdA20 LYS 115 HE2 -0.15 -0.02 -0.06 -0.04 2.99 2.72 1dzdA20 LYS 115 HE3 -0.48 0.05 -0.30 -0.04 2.99 2.22 1dzdA20 HIS 116 H -0.23 0.19 -0.23 -0.55 8.41 7.60 1dzdA20 HIS 116 HA -0.32 0.04 0.24 -0.75 4.63 3.83 1dzdA20 HIS 116 HB2 0.06 0.18 0.13 -0.04 3.26 3.60 1dzdA20 HIS 116 HB3 -0.36 -0.07 0.16 -0.04 3.20 2.89 1dzdA20 HIS 116 HD2 0.20 0.08 -0.02 -0.04 6.97 7.18 1dzdA20 HIS 116 HE1 0.21 -0.12 -0.25 -0.04 7.75 7.55 1dzdA20 ALA 117 H -0.12 0.38 -0.80 -0.55 8.40 7.32 1dzdA20 ALA 117 HA -0.10 0.03 0.35 -0.75 4.34 3.87 1dzdA20 ALA 117 HB3 -0.09 0.04 0.11 -0.04 1.41 1.43 1dzdA20 GLU 118 H -0.15 0.25 -0.09 -0.55 8.60 8.07 1dzdA20 GLU 118 HA -0.10 0.12 0.28 -0.75 4.29 3.84 1dzdA20 GLU 118 HB2 -0.10 0.02 0.13 -0.04 2.09 2.09 1dzdA20 GLU 118 HB3 -0.10 -0.01 0.08 -0.04 1.99 1.93 1dzdA20 GLU 118 HG2 -0.17 0.04 0.08 -0.04 2.34 2.24 1dzdA20 GLU 118 HG3 -0.18 0.01 -0.13 -0.04 2.34 2.00 1dzdA20 LYS 119 H -0.28 0.26 -0.63 -0.55 8.42 7.21 1dzdA20 LYS 119 HA -0.23 0.16 0.69 -0.75 4.32 4.18 1dzdA20 LYS 119 HB2 -1.18 -0.02 0.09 -0.04 1.87 0.72 1dzdA20 LYS 119 HB3 -1.79 -0.01 0.08 -0.04 1.79 0.04 1dzdA20 LYS 119 HG2 -0.47 0.02 0.02 -0.04 1.46 0.99 1dzdA20 LYS 119 HG3 -0.40 0.08 -0.28 -0.04 1.46 0.82 1dzdA20 LYS 119 HD2 -1.99 -0.01 -0.02 -0.04 1.69 -0.38 1dzdA20 LYS 119 HD3 -0.48 0.02 -0.03 -0.04 1.68 1.15 1dzdA20 LYS 119 HE2 -0.31 0.01 -0.16 -0.04 2.99 2.50 1dzdA20 LYS 119 HE3 -0.49 -0.07 -0.08 -0.04 2.99 2.31 1dzdA20 ASN 120 H -0.13 0.26 -0.06 -0.55 8.53 8.05 1dzdA20 ASN 120 HA -0.08 0.01 0.23 -0.75 4.76 4.17 1dzdA20 ASN 120 HB2 0.15 0.17 0.32 -0.04 2.88 3.48 1dzdA20 ASN 120 HB3 0.12 -0.10 0.23 -0.04 2.79 2.99 1dzdA20 ASN 120 HD21 -0.01 -0.02 -0.15 -0.04 7.03 6.82 1dzdA20 ASN 120 HD22 0.02 0.13 -0.40 -0.04 7.74 7.45 1dzdA20 TRP 121 H 0.05 0.22 -0.18 -0.55 7.97 7.51 1dzdA20 TRP 121 HA 0.16 0.23 0.06 -0.75 4.62 4.32 1dzdA20 TRP 121 HB2 0.05 -0.13 0.13 -0.04 3.23 3.25 1dzdA20 TRP 121 HB3 0.07 0.05 -0.01 -0.04 3.23 3.30 1dzdA20 TRP 121 HD1 0.09 0.17 -0.28 -0.04 7.22 7.16 1dzdA20 TRP 121 HE1 0.03 0.03 -0.08 -0.04 10.20 10.14 1dzdA20 TRP 121 HE3 -0.86 -0.03 -0.04 -0.04 7.59 6.62 1dzdA20 TRP 121 HZ2 -0.01 0.05 -0.01 -0.04 7.44 7.42 1dzdA20 TRP 121 HZ3 -0.53 -0.09 -0.08 -0.04 7.13 6.40 1dzdA20 TRP 121 HH2 -0.06 0.32 -0.00 -0.04 7.19 7.41 1dzdA20 PHE 122 H 0.61 0.51 0.30 -0.55 8.34 9.21 1dzdA20 PHE 122 HA 0.39 0.25 0.79 -0.75 4.62 5.29 1dzdA20 PHE 122 HB2 0.18 -0.00 -0.08 -0.04 3.15 3.21 1dzdA20 PHE 122 HB3 0.22 0.11 0.13 -0.04 3.06 3.48 1dzdA20 PHE 122 HD2 0.24 0.05 -0.01 -0.04 7.28 7.52 1dzdA20 PHE 122 HE2 0.28 -0.04 -0.02 -0.04 7.38 7.56 1dzdA20 PHE 122 HZ 0.42 -0.01 -0.01 -0.04 7.32 7.68 1dzdA20 VAL 123 H 0.60 0.43 0.20 -0.55 8.24 8.91 1dzdA20 VAL 123 HA 0.27 0.04 0.46 -0.75 4.13 4.15 1dzdA20 VAL 123 HB -0.08 0.02 0.01 -0.04 2.12 2.03 1dzdA20 VAL 123 HG13 0.44 0.08 0.02 -0.04 0.97 1.47 1dzdA20 VAL 123 HG23 -0.18 -0.01 -0.26 -0.04 0.95 0.45 1dzdA20 GLY 124 H 0.15 0.20 -0.11 -0.55 8.43 8.12 1dzdA20 GLY 124 HA2 0.45 0.18 0.22 -0.51 4.01 4.35 1dzdA20 GLY 124 HA3 0.15 0.04 -0.14 -0.51 4.01 3.56 1dzdA20 LEU 125 H 0.23 0.56 0.10 -0.55 8.37 8.70 1dzdA20 LEU 125 HA 0.06 0.05 0.88 -0.75 4.35 4.59 1dzdA20 LEU 125 HB2 0.26 0.19 0.06 -0.04 1.64 2.11 1dzdA20 LEU 125 HB3 0.19 -0.04 -0.09 -0.04 1.64 1.66 1dzdA20 LEU 125 HG 0.10 0.04 -0.04 -0.04 1.64 1.69 1dzdA20 LEU 125 HD13 -0.01 0.03 -0.37 -0.04 0.93 0.54 1dzdA20 LEU 125 HD23 0.25 -0.03 -0.35 -0.04 0.89 0.72 1dzdA20 LYS 126 H -0.02 0.80 0.46 -0.55 8.42 9.11 1dzdA20 LYS 126 HA -0.01 0.15 0.79 -0.75 4.32 4.50 1dzdA20 LYS 126 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 1dzdA20 LYS 126 HB3 -0.08 -0.09 0.02 -0.04 1.79 1.60 1dzdA20 LYS 126 HG2 -0.03 -0.07 -0.08 -0.04 1.46 1.23 1dzdA20 LYS 126 HG3 -0.03 0.08 0.02 -0.04 1.46 1.48 1dzdA20 LYS 126 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.61 1dzdA20 LYS 126 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 1dzdA20 LYS 126 HE2 -0.08 -0.15 -0.09 -0.04 2.99 2.64 1dzdA20 LYS 126 HE3 -0.06 -0.08 -0.20 -0.04 2.99 2.61 1dzdA20 LYS 127 H 0.00 0.21 0.13 -0.55 8.42 8.20 1dzdA20 LYS 127 HA 0.16 -0.03 0.08 -0.75 4.32 3.78 1dzdA20 LYS 127 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1dzdA20 LYS 127 HB3 0.03 0.07 0.22 -0.04 1.79 2.07 1dzdA20 LYS 127 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1dzdA20 LYS 127 HG3 0.03 -0.13 0.07 -0.04 1.46 1.39 1dzdA20 LYS 127 HD2 -0.02 0.39 0.16 -0.04 1.69 2.17 1dzdA20 LYS 127 HD3 0.02 -0.08 0.06 -0.04 1.68 1.63 1dzdA20 LYS 127 HE2 -0.01 -0.10 0.12 -0.04 2.99 2.95 1dzdA20 LYS 127 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.96 1dzdA20 ASN 128 H -0.08 0.13 -0.64 -0.55 8.53 7.39 1dzdA20 ASN 128 HA 0.06 0.22 0.65 -0.75 4.76 4.93 1dzdA20 ASN 128 HB2 -0.05 -0.08 -0.19 -0.04 2.88 2.52 1dzdA20 ASN 128 HB3 -0.02 0.02 -0.10 -0.04 2.79 2.65 1dzdA20 ASN 128 HD21 0.01 0.02 -0.09 -0.04 7.03 6.92 1dzdA20 ASN 128 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 1dzdA20 GLY 129 H -0.43 0.31 -0.31 -0.55 8.43 7.45 1dzdA20 GLY 129 HA2 -0.62 -0.06 0.09 -0.51 4.01 2.90 1dzdA20 GLY 129 HA3 -0.18 0.08 0.40 -0.51 4.01 3.80 1dzdA20 SER 130 H -0.12 0.08 0.02 -0.55 8.46 7.90 1dzdA20 SER 130 HA -0.06 0.09 0.02 -0.75 4.49 3.79 1dzdA20 SER 130 HB2 -0.04 0.05 0.14 -0.04 3.95 4.05 1dzdA20 SER 130 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.90 1dzdA20 CYS 131 H -0.02 0.33 0.24 -0.55 8.50 8.50 1dzdA20 CYS 131 HA -0.00 0.14 0.85 -0.75 4.58 4.82 1dzdA20 CYS 131 HB2 0.00 0.18 -0.17 -0.04 2.97 2.94 1dzdA20 CYS 131 HB3 -0.00 0.06 -0.06 -0.04 2.97 2.92 1dzdA20 LYS 132 H 0.00 0.18 0.05 -0.55 8.42 8.10 1dzdA20 LYS 132 HA -0.03 0.08 0.89 -0.75 4.32 4.51 1dzdA20 LYS 132 HB2 -0.03 -0.05 0.03 -0.04 1.87 1.78 1dzdA20 LYS 132 HB3 -0.04 0.07 0.07 -0.04 1.79 1.85 1dzdA20 LYS 132 HG2 -0.03 -0.14 -0.43 -0.04 1.46 0.82 1dzdA20 LYS 132 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1dzdA20 LYS 132 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 1dzdA20 LYS 132 HD3 -0.04 0.02 0.11 -0.04 1.68 1.73 1dzdA20 LYS 132 HE2 -0.02 0.03 -0.17 -0.04 2.99 2.79 1dzdA20 LYS 132 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1dzdA20 ARG 133 H -0.05 0.11 0.29 -0.55 8.46 8.26 1dzdA20 ARG 133 HA -0.16 -0.01 0.51 -0.75 4.34 3.92 1dzdA20 ARG 133 HB2 -0.09 -0.08 -0.40 -0.04 1.90 1.29 1dzdA20 ARG 133 HB3 -0.19 0.08 -0.57 -0.04 1.80 1.08 1dzdA20 ARG 133 HG2 -0.13 0.24 0.14 -0.04 1.67 1.87 1dzdA20 ARG 133 HG3 -0.08 -0.15 0.11 -0.04 1.67 1.51 1dzdA20 ARG 133 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.06 1dzdA20 ARG 133 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.98 1dzdA20 GLY 134 H -0.46 0.25 -0.37 -0.55 8.43 7.30 1dzdA20 GLY 134 HA2 -0.35 0.16 0.09 -0.51 4.01 3.41 1dzdA20 GLY 134 HA3 -1.51 -0.06 0.21 -0.51 4.01 2.14 1dzdA20 PRO 135 HA 0.13 0.12 0.50 -0.51 4.44 4.68 1dzdA20 PRO 135 HB2 0.12 0.03 0.15 -0.04 2.28 2.54 1dzdA20 PRO 135 HB3 0.47 0.01 0.08 -0.04 2.02 2.54 1dzdA20 PRO 135 HG2 -0.15 0.04 0.10 -0.04 2.03 1.99 1dzdA20 PRO 135 HG3 -0.15 0.04 0.05 -0.04 2.03 1.93 1dzdA20 PRO 135 HD2 -0.53 0.20 0.04 -0.04 3.68 3.35 1dzdA20 PRO 135 HD3 -1.57 -0.06 0.19 -0.04 3.65 2.17 1dzdA20 ARG 136 H 0.07 0.38 0.01 -0.55 8.46 8.36 1dzdA20 ARG 136 HA 0.06 -0.00 0.48 -0.75 4.34 4.13 1dzdA20 ARG 136 HB2 -0.06 0.08 -0.61 -0.04 1.90 1.27 1dzdA20 ARG 136 HB3 -0.07 0.40 -0.33 -0.04 1.80 1.75 1dzdA20 ARG 136 HG2 -0.03 -0.05 -0.21 -0.04 1.67 1.34 1dzdA20 ARG 136 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 1dzdA20 ARG 136 HD2 -0.03 -0.09 -0.12 -0.04 3.22 2.94 1dzdA20 ARG 136 HD3 -0.06 -0.03 -0.24 -0.04 3.22 2.85 1dzdA20 THR 137 H -0.01 0.47 0.04 -0.55 8.28 8.23 1dzdA20 THR 137 HA -0.03 -0.02 0.62 -0.75 4.39 4.21 1dzdA20 THR 137 HB 0.22 -0.12 -0.17 -0.04 4.32 4.20 1dzdA20 THR 137 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 1dzdA20 HIS 138 H -0.23 0.27 0.22 -0.55 8.41 8.12 1dzdA20 HIS 138 HA 0.46 0.15 0.59 -0.75 4.63 5.08 1dzdA20 HIS 138 HB2 0.25 0.01 0.12 -0.04 3.26 3.60 1dzdA20 HIS 138 HB3 0.25 0.06 -0.12 -0.04 3.20 3.34 1dzdA20 HIS 138 HD2 0.10 -0.02 -0.19 -0.04 6.97 6.82 1dzdA20 HIS 138 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1dzdA20 TYR 139 H 0.29 0.17 0.08 -0.55 8.29 8.29 1dzdA20 TYR 139 HA -0.32 -0.02 0.58 -0.75 4.56 4.03 1dzdA20 TYR 139 HB2 0.17 0.02 0.18 -0.04 3.06 3.39 1dzdA20 TYR 139 HB3 0.07 0.03 0.13 -0.04 2.98 3.17 1dzdA20 TYR 139 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1dzdA20 TYR 139 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.76 1dzdA20 GLY 140 H -0.29 0.15 0.13 -0.55 8.43 7.88 1dzdA20 GLY 140 HA2 -0.03 -0.00 0.21 -0.51 4.01 3.67 1dzdA20 GLY 140 HA3 0.05 0.17 0.63 -0.51 4.01 4.35 1dzdA20 GLN 141 H -0.30 0.61 0.12 -0.55 8.47 8.36 1dzdA20 GLN 141 HA -0.18 0.03 0.35 -0.75 4.36 3.81 1dzdA20 GLN 141 HB2 -0.28 -0.04 0.21 -0.04 2.15 2.00 1dzdA20 GLN 141 HB3 -0.19 -0.00 -0.10 -0.04 2.02 1.68 1dzdA20 GLN 141 HG2 -0.82 0.03 0.12 -0.04 2.40 1.68 1dzdA20 GLN 141 HG3 -0.45 0.14 0.25 -0.04 2.39 2.29 1dzdA20 GLN 141 HE21 -0.07 -0.07 0.01 -0.04 6.97 6.80 1dzdA20 GLN 141 HE22 -0.15 0.34 0.08 -0.04 7.69 7.93 1dzdA20 LYS 142 H -0.14 0.18 0.13 -0.55 8.42 8.04 1dzdA20 LYS 142 HA -0.22 0.14 0.60 -0.75 4.32 4.09 1dzdA20 LYS 142 HB2 -0.11 -0.05 0.17 -0.04 1.87 1.85 1dzdA20 LYS 142 HB3 -0.12 0.01 0.10 -0.04 1.79 1.74 1dzdA20 LYS 142 HG2 -0.22 0.06 0.04 -0.04 1.46 1.29 1dzdA20 LYS 142 HG3 -0.15 0.04 0.06 -0.04 1.46 1.37 1dzdA20 LYS 142 HD2 -0.11 -0.03 0.01 -0.04 1.69 1.52 1dzdA20 LYS 142 HD3 -0.15 0.02 -0.05 -0.04 1.68 1.46 1dzdA20 LYS 142 HE2 -0.23 0.01 0.02 -0.04 2.99 2.75 1dzdA20 LYS 142 HE3 -0.15 0.00 0.01 -0.04 2.99 2.81 1dzdA20 ALA 143 H -0.20 0.47 0.22 -0.55 8.40 8.34 1dzdA20 ALA 143 HA -0.01 0.17 0.55 -0.75 4.34 4.30 1dzdA20 ALA 143 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 1dzdA20 ILE 144 H -0.25 0.34 0.26 -0.55 8.25 8.05 1dzdA20 ILE 144 HA -0.06 0.23 0.26 -0.75 4.18 3.86 1dzdA20 ILE 144 HB -0.35 -0.05 0.19 -0.04 1.89 1.64 1dzdA20 ILE 144 HG12 -0.48 0.19 0.12 -0.04 1.49 1.29 1dzdA20 ILE 144 HG13 -0.60 0.02 -0.05 -0.04 1.21 0.54 1dzdA20 ILE 144 HG23 -0.09 0.02 -0.20 -0.04 0.93 0.63 1dzdA20 ILE 144 HD13 -1.22 -0.07 -0.19 -0.04 0.88 -0.63 1dzdA20 LEU 145 H -0.45 0.12 -0.57 -0.55 8.37 6.92 1dzdA20 LEU 145 HA -0.62 0.27 0.21 -0.75 4.35 3.45 1dzdA20 LEU 145 HB2 -0.44 0.09 0.11 -0.04 1.64 1.35 1dzdA20 LEU 145 HB3 -0.48 -0.04 0.02 -0.04 1.64 1.10 1dzdA20 LEU 145 HG -0.49 0.02 -0.23 -0.04 1.64 0.90 1dzdA20 LEU 145 HD13 -0.39 -0.05 0.02 -0.04 0.93 0.47 1dzdA20 LEU 145 HD23 -0.43 0.01 -0.04 -0.04 0.89 0.39 1dzdA20 PHE 146 H -1.48 0.64 0.33 -0.55 8.34 7.27 1dzdA20 PHE 146 HA -0.00 0.13 1.02 -0.75 4.62 5.02 1dzdA20 PHE 146 HB2 0.00 0.00 -0.08 -0.04 3.15 3.03 1dzdA20 PHE 146 HB3 0.00 0.01 -0.00 -0.04 3.06 3.03 1dzdA20 PHE 146 HD2 0.03 -0.03 -0.18 -0.04 7.28 7.05 1dzdA20 PHE 146 HE2 0.08 -0.07 -0.17 -0.04 7.38 7.17 1dzdA20 PHE 146 HZ 0.06 0.15 -0.52 -0.04 7.32 6.97 1dzdA20 LEU 147 H -0.16 0.47 0.14 -0.55 8.37 8.28 1dzdA20 LEU 147 HA -0.12 0.35 1.06 -0.75 4.35 4.89 1dzdA20 LEU 147 HB2 -0.29 -0.01 -0.16 -0.04 1.64 1.14 1dzdA20 LEU 147 HB3 -0.24 0.09 -0.48 -0.04 1.64 0.96 1dzdA20 LEU 147 HG -0.11 -0.08 -0.22 -0.04 1.64 1.18 1dzdA20 LEU 147 HD13 -0.38 0.06 -0.10 -0.04 0.93 0.46 1dzdA20 LEU 147 HD23 -0.37 -0.03 -0.16 -0.04 0.89 0.28 1dzdA20 PRO 148 HA 0.10 0.03 0.64 -0.51 4.44 4.71 1dzdA20 PRO 148 HB2 0.13 -0.00 0.03 -0.04 2.28 2.40 1dzdA20 PRO 148 HB3 0.19 -0.01 -0.01 -0.04 2.02 2.14 1dzdA20 PRO 148 HG2 0.13 0.03 0.13 -0.04 2.03 2.28 1dzdA20 PRO 148 HG3 0.28 -0.00 0.01 -0.04 2.03 2.28 1dzdA20 PRO 148 HD2 0.01 0.22 0.33 -0.04 3.68 4.20 1dzdA20 PRO 148 HD3 0.15 0.13 -0.08 -0.04 3.65 3.82 1dzdA20 LEU 149 H 0.07 0.15 0.09 -0.55 8.37 8.14 1dzdA20 LEU 149 HA -0.01 0.27 0.73 -0.75 4.35 4.58 1dzdA20 LEU 149 HB2 0.10 -0.04 0.09 -0.04 1.64 1.75 1dzdA20 LEU 149 HB3 -0.02 -0.08 -0.08 -0.04 1.64 1.42 1dzdA20 LEU 149 HG -0.32 0.19 -0.19 -0.04 1.64 1.28 1dzdA20 LEU 149 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 1dzdA20 LEU 149 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.60 1dzdA20 PRO 150 HA 0.05 -0.03 0.52 -0.51 4.44 4.46 1dzdA20 PRO 150 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.24 1dzdA20 PRO 150 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 1dzdA20 PRO 150 HG2 0.03 0.15 -0.08 -0.04 2.03 2.09 1dzdA20 PRO 150 HG3 0.05 0.03 0.04 -0.04 2.03 2.10 1dzdA20 PRO 150 HD2 0.03 0.18 0.21 -0.04 3.68 4.06 1dzdA20 PRO 150 HD3 0.05 0.27 0.13 -0.04 3.65 4.06 1dzdA20 VAL 151 H 0.04 0.16 0.12 -0.55 8.24 8.02 1dzdA20 VAL 151 HA 0.03 0.04 0.35 -0.75 4.13 3.79 1dzdA20 VAL 151 HB 0.02 -0.02 -0.26 -0.04 2.12 1.82 1dzdA20 VAL 151 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1dzdA20 VAL 151 HG23 0.02 0.00 -0.02 -0.04 0.95 0.92 1dzdA20 SER 152 H 0.01 0.14 -0.07 -0.55 8.46 7.99 1dzdA20 SER 152 HA 0.00 0.17 0.75 -0.75 4.49 4.65 1dzdA20 SER 152 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1dzdA20 SER 152 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1dzdA20 SER 153 H -0.01 0.33 -0.30 -0.55 8.46 7.93 1dzdA20 SER 153 HA -0.10 0.02 0.27 -0.75 4.49 3.93 1dzdA20 SER 153 HB2 -0.11 0.00 -0.11 -0.04 3.95 3.69 1dzdA20 SER 153 HB3 -0.10 0.06 -0.35 -0.04 3.93 3.49 1dzdA20 ASP 154 H -0.05 0.59 0.44 -0.55 8.40 8.83 1dzdA20 ASP 154 HA -0.00 -0.00 0.21 -0.75 4.63 4.08 1dzdA20 ASP 154 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1dzdA20 ASP 154 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75